(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane

C116H127ClN40O14 — CID 158524868

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane
SMILESC.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(N)ncnc21.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21.CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].O=C(Cl)c1ccccc1
InChIInChI=1S/C33H34N8O3.C31H30N8O3.C20H22N8O3.C13H18N8O2.C11H14N8O2.C7H5ClO.CH4/c1-4-26-27(39-40-34)29(43-5-2)32(44-26)41-21-37-28-30(35-20-36-31(28)41)38-33(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(42-3)19-17-24;1-3-24-25(37-38-32)27(40)30(42-24)39-19-35-26-28(33-18-34-29(26)39)36-31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-14-16-23(41-2)17-15-22;1-3-13-14(26-27-21)16(30-4-2)20(31-13)28-11-24-15-17(22-10-23-18(15)28)25-19(29)12-8-6-5-7-9-12;1-3-7-8(19-20-15)10(22-4-2)13(23-7)21-6-18-9-11(14)16-5-17-12(9)21;1-2-5-6(17-18-13)8(20)11(21-5)19-4-16-7-9(12)14-3-15-10(7)19;8-7(9)6-4-2-1-3-5-6;/h6-21,26-27,29,32H,4-5H2,1-3H3,(H,35,36,38);4-19,24-25,27,30,40H,3H2,1-2H3,(H,33,34,36);5-11,13-14,16,20H,3-4H2,1-2H3,(H,22,23,25,29);5-8,10,13H,3-4H2,1-2H3,(H2,14,16,17);3-6,8,11,20H,2H2,1H3,(H2,12,14,15);1-5H;1H4/t26-,27-,29-,32-;24-,25-,27-,30-;13-,14-,16-,20-;7-,8-,10-,13-;5-,6-,8-,11-;;/m11111../s1
InChIKeyHMRBDZWHZDRHRM-FENKVUDJSA-N
MW2341.01 g/mol
LogP20.94
Rot. Bonds36

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane (PubChem CID 158524868) has the molecular formula C116H127ClN40O14 and a molecular weight of 2341.01 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane
PubChem CID158524868
Molecular FormulaC116H127ClN40O14
Molecular Weight2341.01 g/mol
Exact Mass2339.01
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane
SMILESC.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(N)ncnc21.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21.CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].O=C(Cl)c1ccccc1
InChIInChI=1S/C33H34N8O3.C31H30N8O3.C20H22N8O3.C13H18N8O2.C11H14N8O2.C7H5ClO.CH4/c1-4-26-27(39-40-34)29(43-5-2)32(44-26)41-21-37-28-30(35-20-36-31(28)41)38-33(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(42-3)19-17-24;1-3-24-25(37-38-32)27(40)30(42-24)39-19-35-26-28(33-18-34-29(26)39)36-31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-14-16-23(41-2)17-15-22;1-3-13-14(26-27-21)16(30-4-2)20(31-13)28-11-24-15-17(22-10-23-18(15)28)25-19(29)12-8-6-5-7-9-12;1-3-7-8(19-20-15)10(22-4-2)13(23-7)21-6-18-9-11(14)16-5-17-12(9)21;1-2-5-6(17-18-13)8(20)11(21-5)19-4-16-7-9(12)14-3-15-10(7)19;8-7(9)6-4-2-1-3-5-6;/h6-21,26-27,29,32H,4-5H2,1-3H3,(H,35,36,38);4-19,24-25,27,30,40H,3H2,1-2H3,(H,33,34,36);5-11,13-14,16,20H,3-4H2,1-2H3,(H,22,23,25,29);5-8,10,13H,3-4H2,1-2H3,(H2,14,16,17);3-6,8,11,20H,2H2,1H3,(H2,12,14,15);1-5H;1H4/t26-,27-,29-,32-;24-,25-,27-,30-;13-,14-,16-,20-;7-,8-,10-,13-;5-,6-,8-,11-;;/m11111../s1
InChIKeyHMRBDZWHZDRHRM-FENKVUDJSA-N
XLogP20.94
TPSA716.83 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds36
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002341.01
LogP ≤ 520.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane (CID 158524868) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane is C.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(N)ncnc21.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.CCO[C@@H]1[C@H](N=[N+]=[N-])[C@@H](CC)O[C@H]1n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21.CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-].O=C(Cl)c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane?
The InChIKey is HMRBDZWHZDRHRM-FENKVUDJSA-N. The full InChI is InChI=1S/C33H34N8O3.C31H30N8O3.C20H22N8O3.C13H18N8O2.C11H14N8O2.C7H5ClO.CH4/c1-4-26-27(39-40-34)29(43-5-2)32(44-26)41-21-37-28-30(35-20-36-31(28)41)38-33(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(42-3)19-17-24;1-3-24-25(37-38-32)27(40)30(42-24)39-19-35-26-28(33-18-34-29(26)39)36-31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)22-14-16-23(41-2)17-15-22;1-3-13-14(26-27-21)16(30-4-2)20(31-13)28-11-24-15-17(22-10-23-18(15)28)25-19(29)12-8-6-5-7-9-12;1-3-7-8(19-20-15)10(22-4-2)13(23-7)21-6-18-9-11(14)16-5-17-12(9)21;1-2-5-6(17-18-13)8(20)11(21-5)19-4-16-7-9(12)14-3-15-10(7)19;8-7(9)6-4-2-1-3-5-6;/h6-21,26-27,29,32H,4-5H2,1-3H3,(H,35,36,38);4-19,24-25,27,30,40H,3H2,1-2H3,(H,33,34,36);5-11,13-14,16,20H,3-4H2,1-2H3,(H,22,23,25,29);5-8,10,13H,3-4H2,1-2H3,(H2,14,16,17);3-6,8,11,20H,2H2,1H3,(H2,12,14,15);1-5H;1H4/t26-,27-,29-,32-;24-,25-,27-,30-;13-,14-,16-,20-;7-,8-,10-,13-;5-,6-,8-,11-;;/m11111../s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane has a molecular weight of 2341.01 g/mol, XLogP of 20.94, 36 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-azido-5-ethyloxolan-3-ol;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-amine;N-[9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(2R,3R,4S,5R)-4-azido-5-ethyl-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol;benzoyl chloride;methane is sourced from PubChem (CID 158524868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).